Mrv0541 02231217022D          

 11 11  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
DB03586

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@H](O)[C@@H]([O-])O[C@@H](F)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8FO5/c6-4-2(8)1(7)3(9)5(10)11-4/h1-5,7-9H/q-1/t1-,2-,3+,4-,5+/m1/s1

> <INCHI_KEY>
InChIKey=CSWSGZBYLQUXQI-VQOCEVNASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.092092809197098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
167.035576571

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C5H8FO5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.906097368666667

> <ALOGPS_LOGS>
0.38

> <JCHEM_MASS>
167.1124

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.076421247755395

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.184734818720383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7166550947481776

> <JCHEM_POLAR_SURFACE_AREA>
92.98

> <JCHEM_REFRACTIVITY>
40.160199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-fluoro-3,4,5-trihydroxyoxan-2-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03586

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5(R)-5-Fluoro-Beta-D-Xylopyranosyl-Enzyme Intermediate

$$$$